GENERAL INFO

Title: 000225052
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134921
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H16N6O2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -906.600541349 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4116 -1.3142 0.1839 5.5719

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8852 -117.9313 -109.1529 -2.0642 1.0096 1.9699

JOB |

Energies

Energy Value Units
SCF Done: -906.600588629 Eh
Zero-point correction 0.280521 Eh
Thermal correction to Energy 0.298466 Eh
Thermal correction to Enthalpy 0.299410 Eh
Thermal correction to Gibbs Free Energy 0.233544 Eh
Sum of electronic and zero-point Energies -906.320067 Eh
Sum of electronic and thermal Energies -906.302123 Eh
Sum of electronic and thermal Enthalpies -906.301179 Eh
Sum of electronic and thermal Free Energies -906.367044 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4501 -1.0130 -0.5677 5.5725

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0575 -117.1285 -109.9089 1.5163 1.6360 -3.2523

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